(1'S,3S,12'R)-12'-propan-2-ylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione

C23H20N4O3 — CID 44569629

IUPAC(1'S,3S,12'R)-12'-propan-2-ylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione
SMILESCC(C)[C@@]12NC(=O)[C@H](C[C@@]13C(=O)Nc1ccccc13)n1c2nc2ccccc2c1=O
InChIInChI=1S/C23H20N4O3/c1-12(2)23-20-24-15-9-5-3-7-13(15)19(29)27(20)17(18(28)26-23)11-22(23)14-8-4-6-10-16(14)25-21(22)30/h3-10,12,17H,11H2,1-2H3,(H,25,30)(H,26,28)/t17-,22+,23-/m0/s1
InChIKeyPFHJNLITOLAUAX-IMRHEYAYSA-N
MW400.44 g/mol
LogP2.21
Rot. Bonds1

About (1'S,3S,12'R)-12'-propan-2-ylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione

(1'S,3S,12'R)-12'-propan-2-ylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione (PubChem CID 44569629) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is (1'S,3S,12'R)-12'-propan-2-ylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione.

Molecular Properties

Compound Name(1'S,3S,12'R)-12'-propan-2-ylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione
PubChem CID44569629
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name(1'S,3S,12'R)-12'-propan-2-ylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione
SMILESCC(C)[C@@]12NC(=O)[C@H](C[C@@]13C(=O)Nc1ccccc13)n1c2nc2ccccc2c1=O
InChIInChI=1S/C23H20N4O3/c1-12(2)23-20-24-15-9-5-3-7-13(15)19(29)27(20)17(18(28)26-23)11-22(23)14-8-4-6-10-16(14)25-21(22)30/h3-10,12,17H,11H2,1-2H3,(H,25,30)(H,26,28)/t17-,22+,23-/m0/s1
InChIKeyPFHJNLITOLAUAX-IMRHEYAYSA-N
XLogP2.21
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1'S,3S,12'R)-12'-propan-2-ylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1'S,3S,12'R)-12'-methylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione
CID 44569340
(1R,2'S,3'aS,12R,14R)-2',12-dimethylspiro[13-oxa-2,10,17-triazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,6,8,10-tetraene-14,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,16-trione
CID 15224333
(2'S,3'aS,12R,14S)-2',12-dimethylspiro[13-oxa-2,10,17-triazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,6,8,10-tetraene-14,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,16-trione
CID 163025301
(1R,2'S,3'aR,12R,14R)-2'-butan-2-yl-12-methylspiro[13-oxa-2,10,17-triazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,6,8,10-tetraene-14,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,16-trione
CID 156581721
(1E,4R)-1-(2-methylpropylidene)-4-propan-2-yl-4H-pyrazino[2,1-b]quinazoline-3,6-dione
CID 98051173
(4R)-1-(2-methylpropylidene)-4-propan-2-yl-4H-pyrazino[2,1-b]quinazoline-3,6-dione
CID 162978378
(1S,12R,13R,17S)-12-methyl-15-phenyl-2,10,15,19-tetrazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10-tetraene-3,14,16,18-tetrone
CID 44569559
(1'S,8S,12'S)-spiro[1,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-3',14',15-trione
CID 102030942
(1S,3R,12S,14S,27R)-12-hydroxy-3-methyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione
CID 156581719
(2R,3'S,3aS,4S)-2-methyl-3'-[2-(2-methylpropanoyl)-4-oxoquinazolin-3-yl]spiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-1,2'-dione
CID 162992146
(1S,4R)-4-[[(3aR,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-methoxy-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
CID 156583060
2'-(4-fluorophenyl)-2'-propan-2-ylspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 77252315

Frequently Asked Questions

What is the IUPAC name of (1'S,3S,12'R)-12'-propan-2-ylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione?
The IUPAC name of (1'S,3S,12'R)-12'-propan-2-ylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione (CID 44569629) is (1'S,3S,12'R)-12'-propan-2-ylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione.
What is the SMILES notation for (1'S,3S,12'R)-12'-propan-2-ylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione?
The canonical SMILES for (1'S,3S,12'R)-12'-propan-2-ylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione is CC(C)[C@@]12NC(=O)[C@H](C[C@@]13C(=O)Nc1ccccc13)n1c2nc2ccccc2c1=O.
What is the InChIKey of (1'S,3S,12'R)-12'-propan-2-ylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione?
The InChIKey is PFHJNLITOLAUAX-IMRHEYAYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-12(2)23-20-24-15-9-5-3-7-13(15)19(29)27(20)17(18(28)26-23)11-22(23)14-8-4-6-10-16(14)25-21(22)30/h3-10,12,17H,11H2,1-2H3,(H,25,30)(H,26,28)/t17-,22+,23-/m0/s1.
What are the key properties of (1'S,3S,12'R)-12'-propan-2-ylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione?
(1'S,3S,12'R)-12'-propan-2-ylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione has a molecular weight of 400.44 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3S,12'R)-12'-propan-2-ylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione is sourced from PubChem (CID 44569629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).